Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

The structure prediction at the atomic level is emerging as a state-of-the-art approach to
accelerate the functionality-driven discovery of materials. By combining the global swarm …

The constant demand for novel functional materials calls for efficient strategies to accelerate
the materials discovery, and crystal structure prediction is one of the most fundamental tasks …

Hydrogen sulfide (H 2 S) is a prototype molecular system and a sister molecule of water (H 2
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …

Functionalized MXenes hold promises in a variety of applications in which the dispensable
functional groups are mixed. The functionalization is spontaneously realized through …

The design of new materials is an important subject in order to attain new properties and
applications, and it is of particular interest when some peculiar topological properties such …

Autonomous materials discovery with desired properties is one of the ultimate goals for
materials science, and the current studies have been focusing mostly on high-throughput …

We solve the crystal structure of recently synthesized cubic BC 3 using an unbiased swarm
structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond …

Among dozens of layered transition metal dichalcogenides (TMDs), VS2 has attracted
particular interest due to its intrinsic magnetism and potential applications as a high …

Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …